3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide

C17H21N3O4S — CID 90622433

IUPAC3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1
InChIInChI=1S/C17H21N3O4S/c1-13(21)15-3-2-4-17(9-15)25(22,23)19-16-10-18-20(12-16)11-14-5-7-24-8-6-14/h2-4,9-10,12,14,19H,5-8,11H2,1H3
InChIKeyUCBGAELGAFINMM-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.31
Rot. Bonds6

About 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide

3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 90622433) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID90622433
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1
InChIInChI=1S/C17H21N3O4S/c1-13(21)15-3-2-4-17(9-15)25(22,23)19-16-10-18-20(12-16)11-14-5-7-24-8-6-14/h2-4,9-10,12,14,19H,5-8,11H2,1H3
InChIKeyUCBGAELGAFINMM-UHFFFAOYSA-N
XLogP2.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622466
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 90622479
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90622431
2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622410
5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
CID 90622453
3-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121145386
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137
4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622120
3-methoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 71810300
1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 71781202
3-acetyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122288188

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide (CID 90622433) is 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1.
What is the InChIKey of 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is UCBGAELGAFINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-13(21)15-3-2-4-17(9-15)25(22,23)19-16-10-18-20(12-16)11-14-5-7-24-8-6-14/h2-4,9-10,12,14,19H,5-8,11H2,1H3.
What are the key properties of 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 90622433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).